N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H22N6O3S — CID 663193

IUPACN-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1
InChIInChI=1S/C21H22N6O3S/c1-4-11-27-20(16-7-5-6-10-22-16)25-26-21(27)31-13-19(29)24-17-12-15(23-14(2)28)8-9-18(17)30-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,28)(H,24,29)
InChIKeyRCZGJPUOHRPJKM-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.22
Rot. Bonds9

About N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 663193) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID663193
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1
InChIInChI=1S/C21H22N6O3S/c1-4-11-27-20(16-7-5-6-10-22-16)25-26-21(27)31-13-19(29)24-17-12-15(23-14(2)28)8-9-18(17)30-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,28)(H,24,29)
InChIKeyRCZGJPUOHRPJKM-UHFFFAOYSA-N
XLogP3.22
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 663193) is N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccccn1.
What is the InChIKey of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is RCZGJPUOHRPJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-4-11-27-20(16-7-5-6-10-22-16)25-26-21(27)31-13-19(29)24-17-12-15(23-14(2)28)8-9-18(17)30-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,28)(H,24,29).
What are the key properties of N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 663193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).